N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 598286
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(C(NC(=O)c2cn(nc2)c2c(OC)cccc2)C2CC2)ncnn1CC
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NC(c1ncnn1CC)C1CC1
• InChI: InChI=1S/C19H22N6O2/c1-3-24-18(20-12-22-24)17(13-8-9-13)23-19(26)14-10-21-25(11-14)15-6-4-5-7-16(15)27-2/h4-7,10-13,17H,3,8-9H2,1-2H3,(H,23,26)
• InChIKey: CNEFTEJXVCQXOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.240918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8639878
• LogD (pH = 7.4): 1.8640298
• Log P: 1.864031
• 摩尔折射率: 113.311 cm^3
• 极化性: 38.536903 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.66
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7